Cas no 57233-85-9 (Tryptophan, 6-chloro-N-formyl-)

Tryptophan, 6-chloro-N-formyl- structure
57233-85-9 structure
Product Name:Tryptophan, 6-chloro-N-formyl-
CAS No:57233-85-9
MF:C12H11ClN2O3
MW:266.680341959
CID:346100
Update Time:2024-03-01

Tryptophan, 6-chloro-N-formyl- Chemical and Physical Properties

Names and Identifiers

    • Tryptophan, 6-chloro-N-formyl-
    • Inchi: 1S/C12H11ClN2O3/c13-8-1-2-9-7(5-14-10(9)4-8)3-11(12(17)18)15-6-16/h1-2,4-6,11,14H,3H2,(H,15,16)(H,17,18)/t11-/m0/s1
    • InChI Key: ZDDKUBATFXJQQV-NSHDSACASA-N
    • SMILES: C(O)(=O)[C@H](CC1C2=C(C=C(Cl)C=C2)NC=1)NC=O

Computed Properties

  • Exact Mass: 266.04593
  • Monoisotopic Mass: 266.046
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 18
  • Rotatable Bond Count: 4
  • Complexity: 326
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.3
  • Topological Polar Surface Area: 82.2A^2

Experimental Properties

  • Density: 1.475±0.06 g/cm3(Predicted)
  • Boiling Point: 613.9±55.0 °C(Predicted)
  • PSA: 82.19
  • pka: 3.32±0.10(Predicted)
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